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| SMILES: | S(=O)([O-])(=[NH])c1ccc(N2C3=C(C(C(C(OC)=O)=C2N)c2cccnc2)C(= O)CCC3)cc1 |
| InChI: | InChI=1/C22H22N4O5S/c1-31-22(28)20-18(13-4-3-11-25-12-13)19-16(5-2-6-17(19)27)26(21(20)23)14-7-9-15(10-8-14)32(24,29)30/h3-4,7-12,18H,2,5-6H2,1H3,(H4,23,24,28,29,30)/p-1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.9374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.499 g/mol | logS: -3.92113 | SlogP: 2.0074 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.16276 | Sterimol/B1: 2.17314 | Sterimol/B2: 2.34609 | Sterimol/B3: 6.86557 | |||
| Sterimol/B4: 9.44197 | Sterimol/L: 16.7758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.677 | Positive charged surface: 414.243 | Negative charged surface: 250.434 | Volume: 397.625 | |||
| Hydrophobic surface: 445.233 | Hydrophilic surface: 219.444 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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